4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H28N6O4S — CID 3189229

IUPAC4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C28H28N6O4S/c1-38-20-11-9-19(10-12-20)34(28(37)25-22(29)23(26(30)35)33-39-25)24(27(36)32-18-6-2-3-7-18)17-8-13-21-16(15-17)5-4-14-31-21/h4-5,8-15,18,24H,2-3,6-7,29H2,1H3,(H2,30,35)(H,32,36)
InChIKeyAAQDANSDDLBBNH-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.83
Rot. Bonds8

About 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189229) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3189229
Molecular FormulaC28H28N6O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C28H28N6O4S/c1-38-20-11-9-19(10-12-20)34(28(37)25-22(29)23(26(30)35)33-39-25)24(27(36)32-18-6-2-3-7-18)17-8-13-21-16(15-17)5-4-14-31-21/h4-5,8-15,18,24H,2-3,6-7,29H2,1H3,(H2,30,35)(H,32,36)
InChIKeyAAQDANSDDLBBNH-UHFFFAOYSA-N
XLogP3.83
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189229) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is AAQDANSDDLBBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-38-20-11-9-19(10-12-20)34(28(37)25-22(29)23(26(30)35)33-39-25)24(27(36)32-18-6-2-3-7-18)17-8-13-21-16(15-17)5-4-14-31-21/h4-5,8-15,18,24H,2-3,6-7,29H2,1H3,(H2,30,35)(H,32,36).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 544.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).